1-((3-Hydroxy-4-methoxyphenyl)methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
기본 정보
- CAS
485-19-8- 표준 SMILES
COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C)cc1O- InChIKey
BHLYRWXGMIUIHG-UHFFFAOYSA-N- 분자식
- C19H23NO4
- 평균 분자량
- 329.4 g/mol
- 단동위원소 질량
- 329.16270821
개요
Reticuline is a benzylisoquinoline alkaloid, an isoquinolinol and a benzyltetrahydroisoquinoline. It has a role as a plant metabolite. It is a conjugate base of a reticuline(1+).
이름 및 식별자
- 우선 이름
- 1-((3-Hydroxy-4-methoxyphenyl)methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
- IUPAC
- 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
- 영어명
- (S)-1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinolin-7-ol
- 분자식
- C19H23NO4
- 분자량
- 329.39
이름 및 동의어
1-[(3-Hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol1-((3-Hydroxy-4-methoxyphenyl)methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-olRefChem:1053640DTXCID80810846DTXSID108620101699-46-3S-RETICULINE(RS)-Reticuline(+/-)-Reticuline( inverted exclamation markA)-Reticuline1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-olDL-Reticuline
이름 더 보기
reticuline(S)-ReticulineReticuline (>90% ee)(S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol(1S)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(S)-1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinolin-7-ol2-Methoxy-5-[[(1S)-2-methyl-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline]-1-ylmethyl]phenol[1S,(+)]-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinolin-7-ol7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-, (1S)-[1S,(+)]-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methylisoquinoline-7-ol
Compound NP-025371SCHEMBL147596orb1941190AKOS030627825EBC-611262FR763291-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-olHY-135489
데이터베이스 식별자
- CAS
485-19-8- PubChem CID
- 10233
- ChEBI
CHEBI:26533- Nikkaji
- J3.030.943J
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 62.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 407
물리화학적 성질
- 녹는점
- 125 · 125-126°C
- 끓는 점
- 648.96 °C · 648.96°C (rough estimate)
- 밀도
- 1.4371 · 1.4371 (rough estimate)
- 굴절률
- 1.68 · 1.6800 (estimate)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 9.95 · 9.95±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- Off-white to yellow
- InChI
- InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
- InChIKey
- BHLYRWXGMIUIHG-HNNXBMFYSA-N
- SMILES
- [C@H]1(CC2=CC=C(OC)C(O)=C2)C2=C(C=C(OC)C(O)=C2)CCN1C
화학적 성질
Pale Yellow Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Other Safety InformationIMAP assessments - 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-, (S)-: Human health tier I assessment
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315
화학 및 산업
응용 분야
용도Precursor of many aporphine and morphine-type alkaloids.
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: The (S)-enantiomer of reticuline.
관련 반응
6건
화합물 노트
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